69698
  -OEChem-07251913473D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.1156    0.7134    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -1.3336    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.9543    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.0692   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.9751   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.4805    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    1.4104   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    1.6313   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.9665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.1899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -2.0074   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.2924   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.6340   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.5621    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.5621   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.6896    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.8646    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    1.9118    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JLQSXXWTCJPCBC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C=C(C=CC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
JLQSXXWTCJPCBC-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.712395231777151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

> <JCHEM_LOGP>
-1.1313507759999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.931644734638628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3324703046859154

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

$$$$